/* * indexamajig.c * * Find hits, index patterns, output hkl+intensity etc. * * (c) 2006-2009 Thomas White * * Part of CrystFEL - crystallography with a FEL * */ #ifdef HAVE_CONFIG_H #include #endif #include #include #include #include #include #include #include "utils.h" #include "hdf5-file.h" #include "index.h" #include "intensities.h" #include "ewald.h" #include "peaks.h" static void show_help(const char *s) { printf("Syntax: %s [options]\n\n", s); printf( "Process and index FEL diffraction images.\n" "\n" " -h, --help Display this help message.\n" "\n" " -i, --input= Specify file containing list of images to process.\n" " '-' means stdin, which is the default.\n" " --no-index Do everything else (including fine peak search and\n" " writing 'xfel.drx' if DirAx is being used), but\n" " don't actually index.\n" " --dirax Use DirAx for indexing.\n" " --dump-found-peaks Write the results of the peak search to stdout.\n" "\n"); } int main(int argc, char *argv[]) { int c; char *filename = NULL; FILE *fh; char *rval; int n_images; int n_hits; int config_noindex = 0; int config_dumpfound = 0; int config_dirax = 0; /* Long options */ const struct option longopts[] = { {"help", 0, NULL, 'h'}, {"input", 1, NULL, 'i'}, {"no-index", 0, &config_noindex, 1}, {"dump-found-peaks", 0, &config_dumpfound, 1}, {"dirax", 0, &config_dirax, 1}, {0, 0, NULL, 0} }; /* Short options */ while ((c = getopt_long(argc, argv, "hi:w", longopts, NULL)) != -1) { switch (c) { case 'h' : { show_help(argv[0]); return 0; } case 'i' : { filename = strdup(optarg); break; } case 0 : { break; } default : { return 1; } } } if ( filename == NULL ) { filename = strdup("-"); } if ( strcmp(filename, "-") == 0 ) { fh = stdin; } else { fh = fopen(filename, "r"); } free(filename); if ( fh == NULL ) { ERROR("Failed to open input file\n"); return 1; } n_images = 0; n_hits = 0; do { char line[1024]; struct hdfile *hdfile; struct image image; int fom; rval = fgets(line, 1023, fh); if ( rval == NULL ) continue; chomp(line); image.features = NULL; image.molecule = NULL; STATUS("Processing '%s'\n", line); n_images++; hdfile = hdfile_open(line); if ( hdfile == NULL ) { continue; } else if ( hdfile_set_first_image(hdfile, "/") ) { ERROR("Couldn't select path\n"); continue; } hdf5_read(hdfile, &image); fom = image_fom(&image); if ( fom > 0 ) { /* Calculate orientation matrix (by magic) */ index_pattern(&image, config_noindex, config_dumpfound, config_dirax); if ( image.molecule == NULL ) continue; /* View head-on (unit cell is tilted) */ image.orientation.w = 1.0; image.orientation.x = 0.0; image.orientation.y = 0.0; image.orientation.z = 0.0; get_ewald(&image); /* Read h,k,l,I */ output_intensities(&image); n_hits++; } } while ( rval != NULL ); fclose(fh); STATUS("There were %i images.\n", n_images); STATUS("%i hits were found.\n", n_hits); return 0; }